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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(CC)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C18H26N2O5S/c1-3-13(2)16(18(22)23)19-17(21)14-8-7-11-20(12-14)26(24,25)15-9-5-4-6-10-15/h4-6,9-10,13-14,16H,3,7-8,11-12H2,1-2H3,(H,19,21)(H,22,23)/p-1/t13-,14-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=33.9374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.473 g/mol | logS: -3.28213 | SlogP: 0.3681 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.212146 | Sterimol/B1: 3.15623 | Sterimol/B2: 3.94542 | Sterimol/B3: 6.12913 | |||
| Sterimol/B4: 6.67646 | Sterimol/L: 14.0377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.931 | Positive charged surface: 347.544 | Negative charged surface: 248.387 | Volume: 356.75 | |||
| Hydrophobic surface: 397.227 | Hydrophilic surface: 198.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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